2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BClO2 — CID 171362140

IUPAC2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2ccccc2Cl)OC1(C)C
InChIInChI=1S/C16H22BClO2/c1-15(2)16(3,4)20-17(19-15)12-8-7-10-13-9-5-6-11-14(13)18/h5-6,8-9,11-12H,7,10H2,1-4H3/b12-8+
InChIKeyQFNDVRTUXJSAJU-XYOKQWHBSA-N
MW292.62 g/mol
LogP4.46
Rot. Bonds4

About 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171362140) has the molecular formula C16H22BClO2 and a molecular weight of 292.62 g/mol. Its IUPAC name is 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171362140
Molecular FormulaC16H22BClO2
Molecular Weight292.62 g/mol
Exact Mass292.14
IUPAC Name2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2ccccc2Cl)OC1(C)C
InChIInChI=1S/C16H22BClO2/c1-15(2)16(3,4)20-17(19-15)12-8-7-10-13-9-5-6-11-14(13)18/h5-6,8-9,11-12H,7,10H2,1-4H3/b12-8+
InChIKeyQFNDVRTUXJSAJU-XYOKQWHBSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10633712
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
4,4,5,5-Tetramethyl-2-(1-phenylethyl)-1,3,2-dioxaborolane
CID 11402003
2-[(E)-2-(3-Chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218161
2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23005421
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
(E)-2-(4-(3,5-dichlorostyryl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57390251
2-(4-Heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57394766
4,4,5,5-Tetramethyl-2-(4-pentylphenyl)-1,3,2-dioxaborolane
CID 57396518
4,4,5,5-Tetramethyl-2-(4-propylphenyl)-1,3,2-dioxaborolane
CID 57399970
2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10037225

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171362140) is 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/CCc2ccccc2Cl)OC1(C)C.
What is the InChIKey of 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QFNDVRTUXJSAJU-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H22BClO2/c1-15(2)16(3,4)20-17(19-15)12-8-7-10-13-9-5-6-11-14(13)18/h5-6,8-9,11-12H,7,10H2,1-4H3/b12-8+.
What are the key properties of 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.62 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(2-chlorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171362140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).